6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid

C16H21NO5 — CID 163407486

IUPAC6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)O
InChIInChI=1S/C16H21NO5/c1-22-16(21)13(11-12-7-3-2-4-8-12)17-14(18)9-5-6-10-15(19)20/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyKPKUBDQCAHBIME-ZDUSSCGKSA-N
MW307.35 g/mol
LogP1.53
Rot. Bonds9

About 6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid

6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 163407486) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
PubChem CID163407486
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)O
InChIInChI=1S/C16H21NO5/c1-22-16(21)13(11-12-7-3-2-4-8-12)17-14(18)9-5-6-10-15(19)20/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyKPKUBDQCAHBIME-ZDUSSCGKSA-N
XLogP1.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid with MolForge

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Related Compounds

methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649
methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate
CID 118648720
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid (CID 163407486) is 6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid?
The InChIKey is KPKUBDQCAHBIME-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO5/c1-22-16(21)13(11-12-7-3-2-4-8-12)17-14(18)9-5-6-10-15(19)20/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of 6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid?
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 163407486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).